3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane

C11H21NO — CID 131175794

IUPAC3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane
SMILESC=C(C)CCN1CCCOCC1C
InChIInChI=1S/C11H21NO/c1-10(2)5-7-12-6-4-8-13-9-11(12)3/h11H,1,4-9H2,2-3H3
InChIKeyBYTAEFYCSFATBH-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.06
Rot. Bonds3

About 3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane

3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane (PubChem CID 131175794) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane.

Molecular Properties

Compound Name3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane
PubChem CID131175794
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane
SMILESC=C(C)CCN1CCCOCC1C
InChIInChI=1S/C11H21NO/c1-10(2)5-7-12-6-4-8-13-9-11(12)3/h11H,1,4-9H2,2-3H3
InChIKeyBYTAEFYCSFATBH-UHFFFAOYSA-N
XLogP2.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane?
The IUPAC name of 3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane (CID 131175794) is 3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane.
What is the SMILES notation for 3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane?
The canonical SMILES for 3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane is C=C(C)CCN1CCCOCC1C.
What is the InChIKey of 3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane?
The InChIKey is BYTAEFYCSFATBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-10(2)5-7-12-6-4-8-13-9-11(12)3/h11H,1,4-9H2,2-3H3.
What are the key properties of 3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane?
3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane has a molecular weight of 183.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane is sourced from PubChem (CID 131175794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).